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Ca2Ga5Ag

Alexandria ALEX

Alex-ID: agm005992018 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Ca2Ga5Ag
Alex-ID
agm005992018
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
339.01
ų
晶胞参数 a
4.2739
Å
晶胞参数 b
8.7426
Å
晶胞参数 c
9.3566
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.15
°

组成

元素组成（原子分数）
组成信息
化学式
Ca2Ga5Ag
Ca
4.00 · 25.0%
Ga
10.00 · 62.5%
Ag
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0346
eV/atom
形成能
-0.3954
eV/atom
校正后总能量
-50.3302
eV
原始总能量
-50.3302
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
4.6169
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_146_spg63

分解产物

Ca3Ga8Ag3 Ca3Ga9Ag2 CaGa2

计算时间

2023-08-21 17:42:50

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005992018).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005992018
data_agm005992018
_cell_length_a     4.27392
_cell_length_b     8.74263
_cell_length_c     9.35660
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.14813
_cell_volume       339.00682
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.80321 0.60643 0.75000 1.00000
  Ca2 Ca 0.19679 0.39357 0.25000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.19506 0.39012 0.89420 1.00000
  Ga2 Ga 0.80494 0.60988 0.10580 1.00000
  Ga3 Ga 0.19506 0.39012 0.60580 1.00000
  Ga4 Ga 0.80494 0.60988 0.39420 1.00000
  Ga5 Ga 0.35452 0.70903 0.97336 1.00000
  Ga6 Ga 0.64548 0.29097 0.02664 1.00000
  Ga7 Ga 0.35452 0.70903 0.52664 1.00000
  Ga8 Ga 0.64548 0.29097 0.47336 1.00000
  Ga9 Ga 0.60175 0.20351 0.75000 1.00000
  Ga10 Ga 0.39825 0.79649 0.25000 1.00000
  Ag1 Ag 0.44955 0.89910 0.75000 1.00000
  Ag2 Ag 0.55045 0.10090 0.25000 1.00000
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